3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid

C19H27N3O8 — CID 171115049

IUPAC3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid
SMILESO=C(CCCN1CCN(c2ccccn2)CC1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C19H27N3O8/c23-13(29-19-16(26)14(24)15(25)17(30-19)18(27)28)5-3-7-21-8-10-22(11-9-21)12-4-1-2-6-20-12/h1-2,4,6,14-17,19,24-26H,3,5,7-11H2,(H,27,28)
InChIKeyZDZXOFKAXYYXRI-UHFFFAOYSA-N
MW425.44 g/mol
LogP-1.58
Rot. Bonds7

About 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid (PubChem CID 171115049) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid
PubChem CID171115049
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid
SMILESO=C(CCCN1CCN(c2ccccn2)CC1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C19H27N3O8/c23-13(29-19-16(26)14(24)15(25)17(30-19)18(27)28)5-3-7-21-8-10-22(11-9-21)12-4-1-2-6-20-12/h1-2,4,6,14-17,19,24-26H,3,5,7-11H2,(H,27,28)
InChIKeyZDZXOFKAXYYXRI-UHFFFAOYSA-N
XLogP-1.58
TPSA152.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
6-[1-(3-carboxypropyl)-4-pyridin-2-ylpiperazin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115050
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
4-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
CID 14183215
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
N-[cyclohexyl(phenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 71336050
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
1-(2-hydroxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)hexan-1-one
CID 11131952
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
[1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)butyl] carbamate
CID 67281606
oxalic acid;N-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyl]phenyl]acetamide
CID 164628176

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid (CID 171115049) is 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid is O=C(CCCN1CCN(c2ccccn2)CC1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid?
The InChIKey is ZDZXOFKAXYYXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O8/c23-13(29-19-16(26)14(24)15(25)17(30-19)18(27)28)5-3-7-21-8-10-22(11-9-21)12-4-1-2-6-20-12/h1-2,4,6,14-17,19,24-26H,3,5,7-11H2,(H,27,28).
What are the key properties of 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of -1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171115049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).